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fix bug in SRG in U branch

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This commit is contained in:
Pierre-Francois Loos 2024-09-11 21:58:25 +02:00
parent d63472bb0b
commit d1c29af200
6 changed files with 12 additions and 12 deletions
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4
src/GW/UG0W0.f90
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@ -133,9 +133,9 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
!------------------------------------------------!
if(doSRG) then
call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,SigC,Z,EcGM)
call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,EcGM,SigC,Z)
else
call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,SigC,Z,EcGM)
call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,EcGM,SigC,Z)
end if
!-----------------------------------!

2
src/GW/UGW_self_energy.f90
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@ -1,4 +1,4 @@
subroutine UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,Sig,Z,EcGM)
subroutine UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,EcGM,Sig,Z)
! Compute diagonal of the correlation part of the self-energy

2
src/GW/UGW_self_energy_diag.f90
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@ -1,4 +1,4 @@
subroutine UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,Sig,Z,EcGM)
subroutine UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,EcGM,Sig,Z)
! Compute diagonal of the correlation part of the self-energy

4
src/GW/evUGW.f90
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@ -153,9 +153,9 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
!------------------------------------------------!
if(doSRG) then
call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
else
call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
end if

4
src/GW/qsUGW.f90
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@ -223,9 +223,9 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
!------------------------------------------------!
if(doSRG) then
call UGW_SRG_self_energy(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
call UGW_SRG_self_energy(flow,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
else
call UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
call UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
end if

8
src/QuAcK/UQuAcK.f90
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@ -1,6 +1,6 @@
subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
@ -23,7 +23,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
logical,intent(in) :: doCIS,doCIS_D,doCID,doCISD,doFCI
logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
@ -317,12 +317,12 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
! GW module !
!-----------!
doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW .or. doSRGqsGW
doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW
if(doGW) then
call wall_time(start_GW)
call UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, &
call UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF_GW,thresh_GW,max_diis_GW, &
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, &
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)